Synthesis, characterization, and supramolecular analysis of a novel chalcone derivative: exploring nonlinear optical applications

Chalcones have gained attention due to their wide range of biological activities, including anticancer, antimalarial, antimicrobial, antitubercular, antimutagenic, anti-inflammatory, and anti-diabetic effects, as well as their physical properties on nonlinear optical materials. This work describes the synthesis and extensive characterization of a new chalcone (2E)-3-(4-hydroxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one. Single crystal X-ray diffraction and Hirshfeld surfaces were employed to analyze the molecular structure and supramolecular arrangement (stabilized primarily by O₂–H₂⋯O₁ and C₁₅–H₁₅⋯O₁ hydrogen bonds). The frontier molecular orbitals and molecular electrostatic potential maps were obtained to predict the chemical reactivity properties. The structured media supermolecule approach reaffirms its accuracy in gauging the dipole moment of crystals during their electric polarization processes. The significant shifts observed in molecular optical behaviors when placed within crystalline environments reinforce the impactful role of surroundings on both electrical and optical properties. This paper not only sheds light on the unique properties of the title compound but also underscores the potential applications of chalcones in both biological and material sciences.